CID 9575669

(2s,3s,4r,6r)-6-{13-[(2s,4s,3r,6r)-3-(n-aminocarbamoyloxy)-4-(dimethylamino)-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-cyclohexylpropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C49H88N4O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)NN)(C)O)C)C)O)(C)O
InChI
InChI=1S/C49H88N4O15/c1-15-36-49(11,59)41(55)29(4)38(52-61-23-19-22-34-20-17-16-18-21-34)27(2)25-47(9,58)42(68-45-40(67-46(57)51-50)35(53(12)13)24-28(3)62-45)30(5)39(31(6)44(56)65-36)66-37-26-48(10,60-14)43(32(7)63-37)64-33(8)54/h27-32,34-37,39-43,45,55,58-59H,15-26,50H2,1-14H3,(H,51,57)/b52-38+/t27-,28-,29+,30+,31-,32+,35+,36-,37+,39+,40-,41-,42-,43+,45+,47?,48-,49-/m1/s1
InChIKey
GCXXNITVYWJSNR-DFDAFLJUSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(hydrazinecarbonyloxy)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.62463 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.63191 320.2
[M+Na]+ 995.61385 321.6
[M-H]- 971.61735 318.0
[M+NH4]+ 990.65845 319.9
[M+K]+ 1011.5878 305.5
[M+H-H2O]+ 955.62189 302.6
[M+HCOO]- 1017.6228 320.0
[M+CH3COO]- 1031.6385 322.0
[M+Na-2H]- 993.59930 354.2
[M]+ 972.62408 330.4
[M]- 972.62518 330.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.